2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H22FN5O3S — CID 2569391

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FN5O3S/c1-14-8-19(15(2)29(14)11-16-6-7-21-22(9-16)33-13-32-21)20(31)12-34-24-28-27-23(30(24)26)17-4-3-5-18(25)10-17/h3-10H,11-13,26H2,1-2H3
InChIKeyHRJKNBRTNNTRFW-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.97
Rot. Bonds7

About 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2569391) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2569391
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FN5O3S/c1-14-8-19(15(2)29(14)11-16-6-7-21-22(9-16)33-13-32-21)20(31)12-34-24-28-27-23(30(24)26)17-4-3-5-18(25)10-17/h3-10H,11-13,26H2,1-2H3
InChIKeyHRJKNBRTNNTRFW-UHFFFAOYSA-N
XLogP3.97
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2569391) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HRJKNBRTNNTRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-14-8-19(15(2)29(14)11-16-6-7-21-22(9-16)33-13-32-21)20(31)12-34-24-28-27-23(30(24)26)17-4-3-5-18(25)10-17/h3-10H,11-13,26H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 479.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).